1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C17H15N3O3S2 — CID 2648804

IUPAC1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(Nc2nnc(SCC(=O)c3ccc(O)cc3O)s2)cc1
InChIInChI=1S/C17H15N3O3S2/c1-10-2-4-11(5-3-10)18-16-19-20-17(25-16)24-9-15(23)13-7-6-12(21)8-14(13)22/h2-8,21-22H,9H2,1H3,(H,18,19)
InChIKeyAESHAVKBKHKYMS-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.98
Rot. Bonds6

About 1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2648804) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID2648804
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(Nc2nnc(SCC(=O)c3ccc(O)cc3O)s2)cc1
InChIInChI=1S/C17H15N3O3S2/c1-10-2-4-11(5-3-10)18-16-19-20-17(25-16)24-9-15(23)13-7-6-12(21)8-14(13)22/h2-8,21-22H,9H2,1H3,(H,18,19)
InChIKeyAESHAVKBKHKYMS-UHFFFAOYSA-N
XLogP3.98
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2648804) is 1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is Cc1ccc(Nc2nnc(SCC(=O)c3ccc(O)cc3O)s2)cc1.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is AESHAVKBKHKYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c1-10-2-4-11(5-3-10)18-16-19-20-17(25-16)24-9-15(23)13-7-6-12(21)8-14(13)22/h2-8,21-22H,9H2,1H3,(H,18,19).
What are the key properties of 1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 373.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2648804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).